{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)(oxan-2-ylmethyl)amine

• ChemBase编号: 484095
• 分子式: C16H20ClN3O2
• 平均质量: 321.8019
• 单一同位素质量: 321.12440458
• SMILES: n1c(noc1CN(CC1OCCCC1)C)c1ccc(cc1)Cl
• Canonical SMILES: CN(Cc1onc(n1)c1ccc(cc1)Cl)CC1CCCCO1
• InChI: InChI=1S/C16H20ClN3O2/c1-20(10-14-4-2-3-9-21-14)11-15-18-16(19-22-15)12-5-7-13(17)8-6-12/h5-8,14H,2-4,9-11H2,1H3
• InChIKey: AWXNKYBPVCGSIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)(oxan-2-ylmethyl)amine
• IUPAC传统名: {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)(oxan-2-ylmethyl)amine
• 别名: 1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0758758
• LogD (pH = 7.4): 3.4138205
• Log P: 3.5484881
• 摩尔折射率: 97.6154 cm^3
• 极化性: 33.813103 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.25
• LOG S: -2.5
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5